Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | CHSNH2 | thioformamide | -0.017 |
Most positive difference | C2N2 | Cyanogen | 0.008 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
CHSNH2 | thioformamide | 1.358 | -0.017 |
CH3NH2 | methyl amine | 1.471 | -0.008 |
CH3NO2 | Methane, nitro- | 1.489 | -0.002 |
CH3NO | nitrosomethane | 1.482 | -0.002 |
CH2NOH | formaldoxime | 1.276 | -0.002 |
HNCS | Isothiocyanic acid | 1.207 | -0.001 |
CH(CN)3 | tricyanomethane | 1.158 | -0.000 |
CH2NH | Methanimine | 1.273 | 0.001 |
C2H2N2O | Furazan | 1.303 | 0.001 |
HCN | Hydrogen cyanide | 1.156 | 0.001 |
HNCNH | diiminomethane | 1.224 | 0.002 |
CH3CN | Acetonitrile | 1.157 | 0.002 |
CN- | cyanide anion | 1.177 | 0.003 |
BrCN | Cyanogen bromide | 1.158 | 0.005 |
C2H5CN | ethyl cyanide | 1.153 | 0.007 |
C2N2 | Cyanogen | 1.154 | 0.008 |